3PSY

Endothiapepsin in complex with an inhibitor based on the Gewald reaction

Summary for 3PSY

Entry DOI	10.2210/pdb3psy/pdb
Descriptor	Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide, DIMETHYL SULFOXIDE, ... (7 entities in total)
Functional Keywords	hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Cryphonectria parasitica (Chesnut blight fungus)
Total number of polymer chains	1
Total formula weight	34925.22
Authors	Koester, H.,Heine, A.,Klebe, G. (deposition date: 2010-12-02, release date: 2011-12-07, Last modification date: 2023-11-01)
Primary citation	Kuhnert, M.,Koster, H.,Bartholomaus, R.,Park, A.Y.,Shahim, A.,Heine, A.,Steuber, H.,Klebe, G.,Diederich, W.E. Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl., 54:2849-2853, 2015 Cited by PubMed: 25630461 DOI: 10.1002/anie.201411206 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.43 Å)

Structure validation